Materials Data on S7(N3O4)2 by Materials Project

Abstract

S7(N3O4)2 crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two S7(N3O4)2 clusters. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.65 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent N5+ atoms. In the second S2- site, S2- is bonded to two N5+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. Both S–O bond lengths are 1.43 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.